3-(4-fluoro-3-methylphenyl)-1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 368946
• 分子式: C23H23FN4OS
• 平均质量: 422.5183232
• 单一同位素质量: 422.1576606
• SMILES: c12n(c(c(n1)C)CN1Cc3c(n(c(=O)c(c3)c3cc(c(cc3)F)C)C)CC1)ccs2
• Canonical SMILES: Cc1cc(ccc1F)c1cc2CN(CCc2n(c1=O)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H23FN4OS/c1-14-10-16(4-5-19(14)24)18-11-17-12-27(7-6-20(17)26(3)22(18)29)13-21-15(2)25-23-28(21)8-9-30-23/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: UYTVOGANTUIBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2221475
• LogD (pH = 7.4): 2.4634063
• Log P: 2.5656347
• 摩尔折射率: 130.9381 cm^3
• 极化性: 44.034878 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.0
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 3